MassBank Record: AC000101



 5-hydroxyculmorin; LC-ESI-ITFT; MS2; CE: 20; R=17500; [M-H2O+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000101
RECORD_TITLE: 5-hydroxyculmorin; LC-ESI-ITFT; MS2; CE: 20; R=17500; [M-H2O+H]+
DATE: 2017.07.07
AUTHORS: , Justin B. Renaud, J. David Miller, Mark W. Sumarah, Agriculture and Agri-Food Canada
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2017
PUBLICATION: Renaud, J. B.; Sumarah, M. W. Data Independent Acquisition-Digital Archiving Mass Spectrometry: Application to Single Kernel Mycotoxin Analysis of Fusarium Graminearum Infected Maize. Analytical and Bioanalytical Chemistry 2016, 408 (12), 3083–91. DOI:10.1007/s00216-016-9391-5
COMMENT: CONFIDENCE isolated standard

CH$NAME: 5-hydroxyculmorin CH$NAME: (1S,3R,3aS,4R,6R,8aR,9R)-Decahydro-1,5,5,8a-tetramethyl-1,4-methanoazulene-3,6,9-triol CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C15H26O3 CH$EXACT_MASS: 254.18821 CH$SMILES: C[C@@]12CC[C@H](C([C@H]3[C@@H]1[C@@H](C[C@@]2(C3O)C)O)(C)C)O CH$IUPAC: InChI=1S/C15H26O3/c1-13(2)9(17)5-6-14(3)10-8(16)7-15(14,4)12(18)11(10)13/h8-12,16-18H,5-7H2,1-4H3/t8-,9-,10+,11+,12?,14-,15-/m1/s1 CH$LINK: INCHIKEY XFKGEQRMYJCXFK-YTAGIEBCSA-N CH$LINK: CAS 139680-63-0 CH$LINK: CHEMSPIDER 58828268 CH$LINK: PUBCHEM CID:122706895
AC$INSTRUMENT: Q-Exactive Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20(NCE) AC$MASS_SPECTROMETRY: RESOLUTION 17500 AC$CHROMATOGRAPHY: COLUMN_NAME Agilent RRHD Eclipse 50 x 2 mm, 1.8 uM AC$CHROMATOGRAPHY: FLOW_GRADIENT 100:0 at 0 min, 100:0 at 0.5 min, 0:100 at 3.5 min, 0:100 at 5.5 min, 100:0 at 7 min AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL min-1 AC$CHROMATOGRAPHY: RETENTION_TIME 2.56 AC$CHROMATOGRAPHY: NAPS_RTI 624 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 237.1839 MS$FOCUSED_ION: PRECURSOR_M/Z 237.1844 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+ MS$DATA_PROCESSING: DEPROFILE Proteowizard MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak
PK$SPLASH: splash10-00kr-0590000000-9ccdcede27c6538bb9d5 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 95.0856 C7H11+ 0.63 107.0855 C8H11+ -0.37 109.1011 C8H13+ -0.84 119.0852 C9H11+ -2.86 121.1009 C9H13+ -2.41 133.1003 C10H13+ -6.7 135.1163 C10H15+ -4.03 137.0956 C9H13O1+ -3.66 145.1006 C11H13+ -4.08 147.1164 C11H15+ -3.02 159.1161 C12H15+ -4.68 161.1318 C12H17+ -4.32 163.1109 C11H15O1+ -5.24 173.1316 C13H17+ -5.18 175.1474 C13H19+ -4.27 177.1631 C13H21+ -3.95 191.1786 C14H23+ -4.46 201.163 C15H21+ -3.98 219.1735 C15H23O1+ -3.93 237.1839 C15H25O2+ -4.32 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 95.0855 81537.875 103 107.0855 47283.375 59 109.1012 60261.4140625 76 119.0855 46158.79296875 58 121.1012 52793.171875 66 133.1012 29307.087890625 36 135.1168 38962.4453125 48 137.0961 120122.5625 152 145.1012 47356.05078125 59 147.1168 35366.1875 44 159.1168 78344.0078125 99 161.1325 49724.17578125 62 163.1118 27096.44921875 33 173.1325 43059.15625 54 175.1481 198992.328125 253 177.1638 91728.4765625 116 191.1795 89539.84375 113 201.1638 304924.6875 388 219.1744 528093.25 674 237.1849 782178.5 999 //

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